N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C117H139N31O10 — CID 157209752

IUPACN-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35N7O3.C29H34N8O3.C29H34N8O2.C29H36N8O2/c1-6-29(38)32-24-15-25(28(39-5)16-27(24)36(4)14-13-35(2)3)34-30-31-12-11-23(33-30)22-17-37(20-18-40-19-20)26-10-8-7-9-21(22)26;1-6-27(38)31-22-15-23(26(39-5)16-25(22)36(4)14-13-35(2)3)33-29-30-12-11-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-17-40-18-19;1-6-27(38)31-22-17-23(26(39-5)18-25(22)36(4)16-15-35(2)3)33-29-30-14-13-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-11-12-19;1-8-27(38)31-22-17-23(26(39-7)18-25(22)36(6)16-15-35(4)5)33-29-30-14-13-21(32-29)28-20-11-9-10-12-24(20)37(34-28)19(2)3/h6-12,15-17,20H,1,13-14,18-19H2,2-5H3,(H,32,38)(H,31,33,34);6-12,15-16,19H,1,13-14,17-18H2,2-5H3,(H,31,38)(H,30,32,33);6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33)
InChIKeyARTHOVRZMKRDMF-UHFFFAOYSA-N
MW2139.61 g/mol
LogP18.13
Rot. Bonds44

About N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 157209752) has the molecular formula C117H139N31O10 and a molecular weight of 2139.61 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID157209752
Molecular FormulaC117H139N31O10
Molecular Weight2139.61 g/mol
Exact Mass2138.13
IUPAC NameN-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H35N7O3.C29H34N8O3.C29H34N8O2.C29H36N8O2/c1-6-29(38)32-24-15-25(28(39-5)16-27(24)36(4)14-13-35(2)3)34-30-31-12-11-23(33-30)22-17-37(20-18-40-19-20)26-10-8-7-9-21(22)26;1-6-27(38)31-22-15-23(26(39-5)16-25(22)36(4)14-13-35(2)3)33-29-30-12-11-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-17-40-18-19;1-6-27(38)31-22-17-23(26(39-5)18-25(22)36(4)16-15-35(2)3)33-29-30-14-13-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-11-12-19;1-8-27(38)31-22-17-23(26(39-7)18-25(22)36(6)16-15-35(4)5)33-29-30-14-13-21(32-29)28-20-11-9-10-12-24(20)37(34-28)19(2)3/h6-12,15-17,20H,1,13-14,18-19H2,2-5H3,(H,32,38)(H,31,33,34);6-12,15-16,19H,1,13-14,17-18H2,2-5H3,(H,31,38)(H,30,32,33);6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33)
InChIKeyARTHOVRZMKRDMF-UHFFFAOYSA-N
XLogP18.13
TPSA407.33 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds44
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002139.61
LogP ≤ 518.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

Aumolertinib
CID 121280087
N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 86677276
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280078
N-[4-Methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 73292362
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141489627
Oritinib
CID 122666966
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 137659061
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]amino]-2-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 137661158
Almonertinib Impurity 1
CID 121280244
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(7-(quinolin-3-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311841
US11111233, Example 27
CID 134228530
US11111233, Example 42
CID 138622311

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 157209752) is N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C(C)C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3nn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ARTHOVRZMKRDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3.C29H34N8O3.C29H34N8O2.C29H36N8O2/c1-6-29(38)32-24-15-25(28(39-5)16-27(24)36(4)14-13-35(2)3)34-30-31-12-11-23(33-30)22-17-37(20-18-40-19-20)26-10-8-7-9-21(22)26;1-6-27(38)31-22-15-23(26(39-5)16-25(22)36(4)14-13-35(2)3)33-29-30-12-11-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-17-40-18-19;1-6-27(38)31-22-17-23(26(39-5)18-25(22)36(4)16-15-35(2)3)33-29-30-14-13-21(32-29)28-20-9-7-8-10-24(20)37(34-28)19-11-12-19;1-8-27(38)31-22-17-23(26(39-7)18-25(22)36(6)16-15-35(4)5)33-29-30-14-13-21(32-29)28-20-11-9-10-12-24(20)37(34-28)19(2)3/h6-12,15-17,20H,1,13-14,18-19H2,2-5H3,(H,32,38)(H,31,33,34);6-12,15-16,19H,1,13-14,17-18H2,2-5H3,(H,31,38)(H,30,32,33);6-10,13-14,17-19H,1,11-12,15-16H2,2-5H3,(H,31,38)(H,30,32,33);8-14,17-19H,1,15-16H2,2-7H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2139.61 g/mol, XLogP of 18.13, 44 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-cyclopropylindazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indazol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-propan-2-ylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157209752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).